Information card for entry 2211962

Structure parameters

• Chemical name: 3-Hydroxy-4-nitrophenyl benzenesulfonate
• Formula: C12 H9 N O6 S
• Calculated formula: C12 H9 N O6 S
• SMILES: S(=O)(=O)(Oc1cc(O)c(N(=O)=O)cc1)c1ccccc1
• Title of publication: 3-Hydroxy-4-nitrophenyl benzenesulfonate
• Authors of publication: Ning Gao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o414 - o415
• a: 8.39 ± 0.002 Å
• b: 8.594 ± 0.003 Å
• c: 18.36 ± 0.05 Å
• α: 76.888 ± 0.008°
• β: 80.4 ± 0.008°
• γ: 89.34 ± 0.009°
• Cell volume: 1271 ± 4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes